N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine

C14H20BrNO2 — CID 63936416

IUPACN-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Br)c1OC1CCOCC1
InChIInChI=1S/C14H20BrNO2/c1-2-16-10-11-4-3-5-13(15)14(11)18-12-6-8-17-9-7-12/h3-5,12,16H,2,6-10H2,1H3
InChIKeyGJDJPPCSBGFQDU-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.12
Rot. Bonds5

About N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine

N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine (PubChem CID 63936416) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine
PubChem CID63936416
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Br)c1OC1CCOCC1
InChIInChI=1S/C14H20BrNO2/c1-2-16-10-11-4-3-5-13(15)14(11)18-12-6-8-17-9-7-12/h3-5,12,16H,2,6-10H2,1H3
InChIKeyGJDJPPCSBGFQDU-UHFFFAOYSA-N
XLogP3.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine
CID 107134326
N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64739556
N-[[3-bromo-2-(oxolan-3-yloxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63556383
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62385283
N-[[3-chloro-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 115954788
N-[(3-bromo-2-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82926270
N-[[2-(4-ethylcyclohexyl)oxy-3-methylphenyl]methyl]ethanamine
CID 115952728
1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine
CID 64739555
N-[[3,5-difluoro-4-(oxan-4-yloxy)phenyl]methyl]ethanamine
CID 79892393
N-[[2-chloro-6-(oxan-4-yloxy)phenyl]methyl]ethanamine
CID 113276658
N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
CID 61390576
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63059411

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine (CID 63936416) is N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine is CCNCc1cccc(Br)c1OC1CCOCC1.
What is the InChIKey of N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine?
The InChIKey is GJDJPPCSBGFQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-2-16-10-11-4-3-5-13(15)14(11)18-12-6-8-17-9-7-12/h3-5,12,16H,2,6-10H2,1H3.
What are the key properties of N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine?
N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine has a molecular weight of 314.22 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 63936416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).